[
  {
    "molid": "mol16147",
    "smiles": "NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1",
        "std_free_energy": -6.722787857055664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C1CC[NH+](c2c(Cl)cncc2Cl)CC1",
        "std_free_energy": -4.103776931762695,
        "relative_population": 0.884161382980839
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)C1CCN(c2c(Cl)c[nH+]cc2Cl)CC1",
        "std_free_energy": -2.0713353157043457,
        "relative_population": 0.115838617019161
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]